CHANGELOG.md
LICENSE
MANIFEST.in
README.md
pyproject.toml
src/eecc/__init__.py
src/eecc/cli.py
src/eecc/constants.py
src/eecc/formats.py
src/eecc.egg-info/PKG-INFO
src/eecc.egg-info/SOURCES.txt
src/eecc.egg-info/dependency_links.txt
src/eecc.egg-info/entry_points.txt
src/eecc.egg-info/requires.txt
src/eecc.egg-info/top_level.txt
src/eecc/coupling/__init__.py
src/eecc/coupling/coulomb.py
src/eecc/coupling/dipole.py
src/eecc/coupling/tdc_bruteforce.py
src/eecc/coupling/tdc_fft.py
src/eecc/coupling/tdc_kdtree.py
src/eecc/geometry/__init__.py
src/eecc/geometry/fragments.py
src/eecc/geometry/rotation.py
src/eecc/geometry/transform.py
src/eecc/io/__init__.py
src/eecc/io/charges.py
src/eecc/io/cube.py
src/eecc/io/xyz.py
src/eecc/qm/__init__.py
src/eecc/qm/config.py
src/eecc/qm/couplings.py
src/eecc/qm/diabatize.py
src/eecc/qm/excited.py
src/eecc/qm/ground.py
src/eecc/qm/options.py
src/eecc/qm/pipeline.py
src/eecc/qm/pyscf_setup.py
src/eecc/qm/slurm.py
src/eecc/qm/structure.py
src/eecc/qm/system.py
src/eecc/qm/transition.py
src/eecc/qm/vibronic.py
src/eecc/tresp/__init__.py
src/eecc/tresp/esp.py
src/eecc/tresp/fitting.py
src/eecc/tresp/multipoles.py
src/eecc/viz/__init__.py
src/eecc/viz/cube_plot.py
src/eecc/viz/mol_plot.py
src/eecc/viz/viewer.py
src/eecc/workflows/__init__.py
src/eecc/workflows/intermolecular.py
src/eecc/workflows/intramolecular.py
src/eecc/workflows/tdc_one_dimer.py
src/eecc/workflows/tdc_two_monomers.py
tests/__init__.py
tests/conftest.py
tests/test_cli.py
tests/test_constants.py
tests/test_coulomb.py
tests/test_cube_io.py
tests/test_dipole.py
tests/test_formats.py
tests/test_geometry.py
tests/test_qm.py
tests/test_tdc_fft.py
tests/test_tresp.py
tests/data/diabatic_bodipy_dimer.json